3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol

C24H33F3O2 — CID 90828182

IUPAC3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
SMILESCCCC/C=C\CC1CCC(O)C1/C=C/C(C)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3O2/c1-3-4-5-6-7-9-19-13-15-23(28)22(19)14-12-18(2)17-29-21-11-8-10-20(16-21)24(25,26)27/h6-8,10-12,14,16,18-19,22-23,28H,3-5,9,13,15,17H2,1-2H3/b7-6-,14-12+
InChIKeyKUWIEJCOTLNBGN-UCTGSFMMSA-N
MW410.52 g/mol
LogP6.80
Rot. Bonds10

About 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol

3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol (PubChem CID 90828182) has the molecular formula C24H33F3O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
PubChem CID90828182
Molecular FormulaC24H33F3O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
SMILESCCCC/C=C\CC1CCC(O)C1/C=C/C(C)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3O2/c1-3-4-5-6-7-9-19-13-15-23(28)22(19)14-12-18(2)17-29-21-11-8-10-20(16-21)24(25,26)27/h6-8,10-12,14,16,18-19,22-23,28H,3-5,9,13,15,17H2,1-2H3/b7-6-,14-12+
InChIKeyKUWIEJCOTLNBGN-UCTGSFMMSA-N
XLogP6.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
[3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
CID 143078461
(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
CID 59930514
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;ethane
CID 53394216
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?
The IUPAC name of 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol (CID 90828182) is 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol is CCCC/C=C\CC1CCC(O)C1/C=C/C(C)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?
The InChIKey is KUWIEJCOTLNBGN-UCTGSFMMSA-N. The full InChI is InChI=1S/C24H33F3O2/c1-3-4-5-6-7-9-19-13-15-23(28)22(19)14-12-18(2)17-29-21-11-8-10-20(16-21)24(25,26)27/h6-8,10-12,14,16,18-19,22-23,28H,3-5,9,13,15,17H2,1-2H3/b7-6-,14-12+.
What are the key properties of 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?
3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol has a molecular weight of 410.52 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hept-2-enyl]-2-[(E)-3-methyl-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 90828182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).